3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C23H15FN2O5S — CID 1344069

About 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1344069) has the molecular formula C23H15FN2O5S and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 1344069
• Molecular Formula: C23H15FN2O5S
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.07
• IUPAC Name: 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)o1
• InChI: InChI=1S/C23H15FN2O5S/c1-12-14(5-4-6-15(12)22(29)30)19-10-9-13(31-19)11-16-20(27)25-23(32)26(21(16)28)18-8-3-2-7-17(18)24/h2-11H,1H3,(H,29,30)(H,25,27,32)/b16-11+
• InChIKey: GNHSGEPAOHQVRY-LFIBNONCSA-N
• XLogP: 3.92
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 1344069) is 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The canonical SMILES for 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)o1.

What is the InChIKey of 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The InChIKey is GNHSGEPAOHQVRY-LFIBNONCSA-N. The full InChI is InChI=1S/C23H15FN2O5S/c1-12-14(5-4-6-15(12)22(29)30)19-10-9-13(31-19)11-16-20(27)25-23(32)26(21(16)28)18-8-3-2-7-17(18)24/h2-11H,1H3,(H,29,30)(H,25,27,32)/b16-11+.

What are the key properties of 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 450.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1344069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).